X27

2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Created: 2018-02-26
Last modified:  2019-03-06

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count0
Bond Count73
Aromatic Bond Count18
2D diagram of X27
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Chemical Component Summary

Name2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Systematic Name (OpenEye OEToolkits)2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-11-propan-2-yl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FormulaC27 H33 N7 O2
Molecular Weight487.597
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
SMILESCACTVS3.385COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5
SMILESOpenEye OEToolkits2.0.6CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
Canonical SMILESCACTVS3.385 COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChIInChI1.03 InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
InChIKeyInChI1.03 OIBWIGLECGTHPO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137347760